(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide

C22H27N2O2+ — CID 9495106

IUPAC(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H26N2O2/c1-16-9-10-21(26-3)20(15-16)23-22(25)17(2)24-13-11-19(12-14-24)18-7-5-4-6-8-18/h4-11,15,17H,12-14H2,1-3H3,(H,23,25)/p+1/t17-/m0/s1
InChIKeyONIOEURGDJILFH-KRWDZBQOSA-O
MW351.47 g/mol
LogP2.70
Rot. Bonds5

About (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide

(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (PubChem CID 9495106) has the molecular formula C22H27N2O2+ and a molecular weight of 351.47 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
PubChem CID9495106
Molecular FormulaC22H27N2O2+
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H26N2O2/c1-16-9-10-21(26-3)20(15-16)23-22(25)17(2)24-13-11-19(12-14-24)18-7-5-4-6-8-18/h4-11,15,17H,12-14H2,1-3H3,(H,23,25)/p+1/t17-/m0/s1
InChIKeyONIOEURGDJILFH-KRWDZBQOSA-O
XLogP2.70
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8512960
(2R)-N-(2-methoxy-5-methylphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249574
(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9249893
(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanamide
CID 9495104
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446138
(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445490
(2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8754342
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495190
phenyl N-[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 126009593
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenylsulfanylpropanamide
CID 26733753

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (CID 9495106) is (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is COc1ccc(C)cc1NC(=O)[C@H](C)[NH+]1CC=C(c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The InChIKey is ONIOEURGDJILFH-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H26N2O2/c1-16-9-10-21(26-3)20(15-16)23-22(25)17(2)24-13-11-19(12-14-24)18-7-5-4-6-8-18/h4-11,15,17H,12-14H2,1-3H3,(H,23,25)/p+1/t17-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide has a molecular weight of 351.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9495106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).